4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

C25H28F3N3OS — CID 140687256

IUPAC4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sccc2CCCCCC)cc(-c2coc(C)c2C)n1
InChIInChI=1S/C25H28F3N3OS/c1-4-5-6-7-8-17-9-10-33-24(17)18-11-21(19-14-32-16(3)15(19)2)31-22(12-18)20(29)13-23(30)25(26,27)28/h9-14,29H,4-8,30H2,1-3H3/b23-13?,29-20+
InChIKeyFQVWWEYXXRSBCJ-DCLLJTEFSA-N
MW475.58 g/mol
LogP7.58
Rot. Bonds9

About 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (PubChem CID 140687256) has the molecular formula C25H28F3N3OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
PubChem CID140687256
Molecular FormulaC25H28F3N3OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC Name4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sccc2CCCCCC)cc(-c2coc(C)c2C)n1
InChIInChI=1S/C25H28F3N3OS/c1-4-5-6-7-8-17-9-10-33-24(17)18-11-21(19-14-32-16(3)15(19)2)31-22(12-18)20(29)13-23(30)25(26,27)28/h9-14,29H,4-8,30H2,1-3H3/b23-13?,29-20+
InChIKeyFQVWWEYXXRSBCJ-DCLLJTEFSA-N
XLogP7.58
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine with MolForge

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Related Compounds

4-(Furan-3-yl)-2,6-dithiophen-2-ylpyridine
CID 46224813
2-Amino-4-furan-2-yl-6-thiophen-2-yl-nicotinonitrile
CID 2817023
2-(4-Chlorophenyl)-4-(furan-2-yl)-6-(3-methylthiophen-2-yl)pyridine
CID 46201019
2-(2-Chlorophenyl)-4-(furan-2-yl)-6-(3-methylthiophen-2-yl)pyridine
CID 46201026
2-(Furan-2-yl)-4-(furan-3-yl)-6-(3-methylthiophen-2-yl)pyridine
CID 46229578
2-(6-(Furan-3-yl)pyridin-2-yloxy)-N,N-dimethyl-ethanamine
CID 46233352
4-(furan-2-yl)-2-thiophen-2-yl-5H-indeno[1,2-b]pyridine
CID 101884635
4-Furan-2-yl-2-((E)-2-furan-2-yl-vinyl)-6-thiophen-2-yl-pyridine
CID 10064551
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-(Furan-3-yl)-2-(4-methylphenyl)-6-thiophen-3-ylpyridine
CID 46229204
4-(Furan-2-yl)-2-(3-methylthiophen-2-yl)-6-thiophen-3-ylpyridine
CID 16654946

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The IUPAC name of 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (CID 140687256) is 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.
What is the SMILES notation for 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The canonical SMILES for 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sccc2CCCCCC)cc(-c2coc(C)c2C)n1.
What is the InChIKey of 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The InChIKey is FQVWWEYXXRSBCJ-DCLLJTEFSA-N. The full InChI is InChI=1S/C25H28F3N3OS/c1-4-5-6-7-8-17-9-10-33-24(17)18-11-21(19-14-32-16(3)15(19)2)31-22(12-18)20(29)13-23(30)25(26,27)28/h9-14,29H,4-8,30H2,1-3H3/b23-13?,29-20+.
What are the key properties of 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine has a molecular weight of 475.58 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,5-dimethylfuran-3-yl)-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is sourced from PubChem (CID 140687256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).